N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide

C23H32IN5O3 — CID 25002301

IUPACN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC(=O)CN(C)C3CCCCC3)nc2N)cc1I
InChIInChI=1S/C23H32IN5O3/c1-14(2)16-10-19(31-4)17(24)11-18(16)32-20-12-26-23(28-22(20)25)27-21(30)13-29(3)15-8-6-5-7-9-15/h10-12,14-15H,5-9,13H2,1-4H3,(H3,25,26,27,28,30)
InChIKeySHFAQDQJRZUCAO-UHFFFAOYSA-N
MW553.45 g/mol
LogP4.79
Rot. Bonds8

About N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide

N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide (PubChem CID 25002301) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide
PubChem CID25002301
Molecular FormulaC23H32IN5O3
Molecular Weight553.45 g/mol
Exact Mass553.15
IUPAC NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC(=O)CN(C)C3CCCCC3)nc2N)cc1I
InChIInChI=1S/C23H32IN5O3/c1-14(2)16-10-19(31-4)17(24)11-18(16)32-20-12-26-23(28-22(20)25)27-21(30)13-29(3)15-8-6-5-7-9-15/h10-12,14-15H,5-9,13H2,1-4H3,(H3,25,26,27,28,30)
InChIKeySHFAQDQJRZUCAO-UHFFFAOYSA-N
XLogP4.79
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide?
The IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide (CID 25002301) is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide.
What is the SMILES notation for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide?
The canonical SMILES for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide is COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN(C)C3CCCCC3)nc2N)cc1I.
What is the InChIKey of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide?
The InChIKey is SHFAQDQJRZUCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32IN5O3/c1-14(2)16-10-19(31-4)17(24)11-18(16)32-20-12-26-23(28-22(20)25)27-21(30)13-29(3)15-8-6-5-7-9-15/h10-12,14-15H,5-9,13H2,1-4H3,(H3,25,26,27,28,30).
What are the key properties of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide?
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide has a molecular weight of 553.45 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[cyclohexyl(methyl)amino]acetamide is sourced from PubChem (CID 25002301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).